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AuthorGossenberger, Floriandc.contributor.author
AuthorJuarez, Fernandadc.contributor.author
AuthorGroß, Axeldc.contributor.author
Date of accession2020-11-25T12:42:01Zdc.date.accessioned
Available in OPARU since2020-11-25T12:42:01Zdc.date.available
Date of first publication2020-07-31dc.date.issued
AbstractThe co-adsorption of sulfate, bisulfate and hydrogen on Pt(111) and Au(111) electrodes was studied based on periodic density functional calculations with the aqueous electrolyte represented by both explicit and implicit solvent models. The influence of the electrochemical control parameters such as the electrode potential and pH was taken into account in a grand-canonical approach. Thus, phase diagrams of the stable coadsorption phases as a function of the electrochemical potential and Pourbaix diagrams have been derived which well reproduce experimental findings. We demonstrate that it is necessary to include explicit water molecules in order to determine the stable adsorbate phases as the (bi)sulfate adsorbates rows become significantly stabilized by bridging water molecules.dc.description.abstract
Languageendc.language.iso
PublisherUniversität Ulmdc.publisher
LicenseCC BY 4.0 Internationaldc.rights
Link to license texthttps://creativecommons.org/licenses/by/4.0/dc.rights.uri
KeywordSulfatedc.subject
KeywordSolventdc.subject
KeywordDensity functional theorydc.subject
KeywordComputational hydrogen electrodedc.subject
KeywordElectrode potentialdc.subject
Dewey Decimal GroupDDC 540 / Chemistry & allied sciencesdc.subject.ddc
LCSHElectrochemistrydc.subject.lcsh
LCSHAdsorptiondc.subject.lcsh
LCSHSolventsdc.subject.lcsh
LCSHDensity functionalsdc.subject.lcsh
TitleSulfate, bisulfate, and hydrogen co-adsorption on Pt(111) and Au(111)in an electrochemical environmentdc.title
Resource typeWissenschaftlicher Artikeldc.type
VersionpublishedVersiondc.description.version
DOIhttp://dx.doi.org/10.18725/OPARU-33857dc.identifier.doi
URNhttp://nbn-resolving.de/urn:nbn:de:bsz:289-oparu-33919-6dc.identifier.urn
FacultyFakultät für Naturwissenschaftenuulm.affiliationGeneral
InstitutionInstitut für Theoretische Chemieuulm.affiliationSpecific
Peer reviewjauulm.peerReview
DCMI TypeTextuulm.typeDCMI
CategoryPublikationenuulm.category
DOI of original publication10.3389/fchem.2020.00634dc.relation1.doi
Source - Title of sourceFrontiers in Chemistrysource.title
Source - Place of publicationFrontiers Mediasource.publisher
Source - Volume8source.volume
Source - Year2020source.year
Source - Article number634source.articleNumber
Source - eISSN2296-2646source.identifier.eissn
FundingFOR 1376 / DFG [1503/21-1]uulm.funding
FundingNetwork of Excellence Functional Nanostructures / Baden Württemberg Stiftunguulm.funding
FundingbwHPC JUSTUS Cluster / DFG [INST 40/467-1 FUGG]uulm.funding
FundingGefördert vom Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberguulm.funding
Bibliographyuulmuulm.bibliographie


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